V4CoS8

Alexandria ALEX

Alex-ID: agm062879288 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

V4CoS8

Alex-ID

agm062879288

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

400.54

Å³

晶胞参数 a

6.3713

晶胞参数 b

6.3713

晶胞参数 c

11.3947

α 角

90.00

β 角

90.00

γ 角

120.01

组成

元素组成（原子分数）

组成信息

化学式

V4CoS8

8.00 · 30.8%

2.00 · 7.7%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0028

eV/atom

形成能

-1.2818

eV/atom

校正后总能量

-186.5629

原始总能量

-175.9476

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

12.6450

总磁矩

0.5165

μB

其他信息

原型 ID

AB4C8_24_spg194

分解产物

Co3S4 V5S8 VS4

计算时间

2025-01-01 10:01:18

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm062879288).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm062879288
data_agm062879288
_cell_length_a     6.37131
_cell_length_b     6.37131
_cell_length_c     11.39465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01054
_cell_volume       400.53712
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.00004 0.99996 0.75000 1.00000
  V2 V 0.99996 0.00004 0.25000 1.00000
  V3 V 0.49205 0.50795 0.75000 1.00000
  V4 V 0.49200 0.98426 0.75000 1.00000
  V5 V 0.01574 0.50800 0.75000 1.00000
  V6 V 0.50795 0.49205 0.25000 1.00000
  V7 V 0.50800 0.01574 0.25000 1.00000
  V8 V 0.98426 0.49200 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  S1 S 0.66673 0.33327 0.38372 1.00000
  S2 S 0.33327 0.66673 0.61628 1.00000
  S3 S 0.33327 0.66673 0.88372 1.00000
  S4 S 0.66673 0.33327 0.11628 1.00000
  S5 S 0.33158 0.16587 0.87763 1.00000
  S6 S 0.83425 0.16575 0.87756 1.00000
  S7 S 0.83413 0.66842 0.87763 1.00000
  S8 S 0.66842 0.83413 0.12237 1.00000
  S9 S 0.16575 0.83425 0.12244 1.00000
  S10 S 0.16587 0.33158 0.12237 1.00000
  S11 S 0.66842 0.83413 0.37763 1.00000
  S12 S 0.16575 0.83425 0.37756 1.00000
  S13 S 0.16587 0.33158 0.37763 1.00000
  S14 S 0.33158 0.16587 0.62237 1.00000
  S15 S 0.83425 0.16575 0.62244 1.00000
  S16 S 0.83413 0.66842 0.62237 1.00000

获取直接链接